13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C48H43N5O9 — CID 5141859

About 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 5141859) has the molecular formula C48H43N5O9 and a molecular weight of 833.90 g/mol. Its IUPAC name is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 5141859
• Molecular Formula: C48H43N5O9
• Molecular Weight: 833.90 g/mol
• Exact Mass: 833.31
• IUPAC Name: 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc(C=CC2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)ccc1O
• InChI: InChI=1S/C48H43N5O9/c1-50-38-27-42(62-4)41(61-3)26-36(38)49-35(45(50)57)20-21-51-46(58)52-22-19-31-33(17-15-28-16-18-39(54)40(23-28)60-2)48(30-13-9-6-10-14-30)34(25-37(31)53(52)47(51)59)44(56)32(24-43(48)55)29-11-7-5-8-12-29/h5-19,23-24,26-27,33-34,37,54H,20-22,25H2,1-4H3
• InChIKey: LEDCWSGFJNVGRN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.90
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 5141859) is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(C=CC2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)ccc1O.

What is the InChIKey of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is LEDCWSGFJNVGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N5O9/c1-50-38-27-42(62-4)41(61-3)26-36(38)49-35(45(50)57)20-21-51-46(58)52-22-19-31-33(17-15-28-16-18-39(54)40(23-28)60-2)48(30-13-9-6-10-14-30)34(25-37(31)53(52)47(51)59)44(56)32(24-43(48)55)29-11-7-5-8-12-29/h5-19,23-24,26-27,33-34,37,54H,20-22,25H2,1-4H3.

What are the key properties of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 833.90 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 5141859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).